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IBS-ZINC05306917

 MMsINC code: MMs01937751
Type: Neutral
Formula: C24H24N4
SMILES:   n12ncc(c1N=C(C)C(CC=C)=C2NCCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H24N4/c1-3-10-21-18(2)27-24-22(20-13-8-5-9-14-20)17-26-28(24)23(21)25-16-15-19-11-6-4-7-12-19/h3-9,11-14,17,25H,1,10,15-16H2,2H3

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Potential Energy
Epot(MMFF94)=132.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -6.30269  SlogP: 5.23307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752051  Sterimol/B1: 3.30966  Sterimol/B2: 4.06805  Sterimol/B3: 4.32737
  Sterimol/B4: 9.22488  Sterimol/L: 16.864 
 
 Surface and Volume Properties
  Accessible surface: 682.743  Positive charged surface: 423.087  Negative charged surface: 259.656  Volume: 384.375
  Hydrophobic surface: 620.435  Hydrophilic surface: 62.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.